methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate

C20H20N2O5 — CID 67438703

IUPACmethyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)OCc2ccccc2)cc(N2CCCC2=O)c1
InChIInChI=1S/C20H20N2O5/c1-26-19(24)15-10-16(12-17(11-15)22-9-5-8-18(22)23)21-20(25)27-13-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,25)
InChIKeySHOMIFCDDTWUBF-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.35
Rot. Bonds5

About methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate

methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate (PubChem CID 67438703) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate
PubChem CID67438703
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)OCc2ccccc2)cc(N2CCCC2=O)c1
InChIInChI=1S/C20H20N2O5/c1-26-19(24)15-10-16(12-17(11-15)22-9-5-8-18(22)23)21-20(25)27-13-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,25)
InChIKeySHOMIFCDDTWUBF-UHFFFAOYSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
3-acetamido-5-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22253004
benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate
CID 69357723
methyl 3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69358703
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
methyl 3-(3-methoxypropoxy)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360235
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
N-[3-(methoxymethyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 32637877
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate?
The IUPAC name of methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate (CID 67438703) is methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate.
What is the SMILES notation for methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate?
The canonical SMILES for methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate is COC(=O)c1cc(NC(=O)OCc2ccccc2)cc(N2CCCC2=O)c1.
What is the InChIKey of methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate?
The InChIKey is SHOMIFCDDTWUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-26-19(24)15-10-16(12-17(11-15)22-9-5-8-18(22)23)21-20(25)27-13-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3,(H,21,25).
What are the key properties of methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate?
methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxopyrrolidin-1-yl)-5-(phenylmethoxycarbonylamino)benzoate is sourced from PubChem (CID 67438703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).